V004-0111 Screening compound: benzyl 2-{[5-(4-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

V004-0111 Screening compound: benzyl 2-{[5-(4-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
V004-0111 Screening compound: benzyl 2-{[5-(4-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-0111
benzyl 2-{[5-(4-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

V004-0111

Molecular Formula

C21H21N3O3S (C21 H21 N3 O3 S)

Compound Name

benzyl 2-{[5-(4-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

IUPAC name

benzyl 2-{[5-(4-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl]sulfanyl}acetate

SMILES

COc(cc1)ccc1-c(n1CC=C)nnc1SCC(OCc1ccccc1)=O

InChI

InChI=1S/C21H21N3O3S/c1-3-13-24-20(17-9-11-18(26-2)12-10-17)22-23-21(24)28-15-19(25)27-14-16-7-5-4-6-8-16/h3-12H,1,13-15H2,2H3

InChI Key

JNTSTTOWISYCDG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19843922

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

395.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.504

Distribution Coefficient, logD

4.504

Water Solubility, LogSw

-4.64

Polar Surface Area

52.297

Acid Dissociation Constant (pKa)

19.26

Base Dissociation Constant (pKb)

2.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

References: we are preparing a list of scientific research reports with V004-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-0111?
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What is the minimum amount of V004-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-0111
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of V004-0111 available by request